5-butyl-1-(3-methylphenyl)-4-(5-methylpyrazine-2-carbonyl)piperazin-2-one

• ChemBase编号: 658509
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(C(=O)c2ncc(nc2)C)CC(=O)N(CC1CCCC)c1cc(ccc1)C
• Canonical SMILES: CCCCC1CN(c2cccc(c2)C)C(=O)CN1C(=O)c1ncc(nc1)C
• InChI: InChI=1S/C21H26N4O2/c1-4-5-8-18-13-24(17-9-6-7-15(2)10-17)20(26)14-25(18)21(27)19-12-22-16(3)11-23-19/h6-7,9-12,18H,4-5,8,13-14H2,1-3H3
• InChIKey: BLCIXRXHICOBEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-butyl-1-(3-methylphenyl)-4-(5-methylpyrazine-2-carbonyl)piperazin-2-one
• IUPAC传统名: 5-butyl-1-(3-methylphenyl)-4-(5-methylpyrazine-2-carbonyl)piperazin-2-one
• 别名: 5-butyl-1-(3-methylphenyl)-4-[(5-methyl-2-pyrazinyl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.277624
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2995949
• LogD (pH = 7.4): 2.2995963
• Log P: 2.2995963
• 摩尔折射率: 103.5303 cm^3
• 极化性: 39.702785 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.6
• LOG S: -4.09
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5